Crystallography Open Database

Information card for entry 1548053

Preview

Coordinates	1548053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 N
Calculated formula	C26 H17 N
SMILES	c1cccc2c1c(c1c(cccc1)n2)C1c2ccccc2c2ccccc12
Title of publication	A fluorenylidene-acridane that becomes dark in color upon grinding - ground state mechanochromism by conformational change.
Authors of publication	Suzuki, Tsuyoshi; Okada, Hiroshi; Nakagawa, Takafumi; Komatsu, Kazuki; Fujimoto, Chikako; Kagi, Hiroyuki; Matsuo, Yutaka
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	2
Pages of publication	475 - 482
a	8.2997 ± 0.0003 Å
b	33.2041 ± 0.0004 Å
c	12.4646 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3435 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228727 (current)	2019-11-17	cif/ Updating files of 1548053, 1548054, 1548055, 1548056 Original log message: Adding full bibliography for 1548053--1548056.cif.	1548053.cif
203200	2017-11-15	cif/ Adding structures of 1548053, 1548054, 1548055, 1548056 via cif-deposit CGI script.	1548053.cif